methyl (2S,4R)-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate

C29H30N4O3 — CID 26316285

IUPACmethyl (2S,4R)-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(-n3nc(C)cc3C)c2)CN1Cc1ccc2ccccc2c1
InChIInChI=1S/C29H30N4O3/c1-19-13-20(2)33(31-19)26-10-6-9-24(15-26)28(34)30-25-16-27(29(35)36-3)32(18-25)17-21-11-12-22-7-4-5-8-23(22)14-21/h4-15,25,27H,16-18H2,1-3H3,(H,30,34)/t25-,27+/m1/s1
InChIKeyDGAKWBUPOADMGP-VPUSJEBWSA-N
MW482.58 g/mol
LogP4.19
Rot. Bonds6

About methyl (2S,4R)-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate (PubChem CID 26316285) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate
PubChem CID26316285
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Namemethyl (2S,4R)-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(-n3nc(C)cc3C)c2)CN1Cc1ccc2ccccc2c1
InChIInChI=1S/C29H30N4O3/c1-19-13-20(2)33(31-19)26-10-6-9-24(15-26)28(34)30-25-16-27(29(35)36-3)32(18-25)17-21-11-12-22-7-4-5-8-23(22)14-21/h4-15,25,27H,16-18H2,1-3H3,(H,30,34)/t25-,27+/m1/s1
InChIKeyDGAKWBUPOADMGP-VPUSJEBWSA-N
XLogP4.19
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 42324027
methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42452004
methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate
CID 26330538
methyl (2S,4R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate
CID 26359307
methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 118756486
methyl (2S,4R)-4-[[3-(4-fluorophenyl)benzoyl]amino]-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 42466926
methyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-oxopropanoate
CID 156788382
methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 42356613
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
CID 58656859
CID 58656859
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 119456634
methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 118754735

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate (CID 26316285) is methyl (2S,4R)-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(-n3nc(C)cc3C)c2)CN1Cc1ccc2ccccc2c1.
What is the InChIKey of methyl (2S,4R)-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate?
The InChIKey is DGAKWBUPOADMGP-VPUSJEBWSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-19-13-20(2)33(31-19)26-10-6-9-24(15-26)28(34)30-25-16-27(29(35)36-3)32(18-25)17-21-11-12-22-7-4-5-8-23(22)14-21/h4-15,25,27H,16-18H2,1-3H3,(H,30,34)/t25-,27+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 26316285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).